N-butyl-2-(1H-imidazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 580146
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: C(=O)(Cc1nc[nH]c1)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cc1c[nH]cn1)Cc1cscc1
• InChI: InChI=1S/C14H19N3OS/c1-2-3-5-17(9-12-4-6-19-10-12)14(18)7-13-8-15-11-16-13/h4,6,8,10-11H,2-3,5,7,9H2,1H3,(H,15,16)
• InChIKey: WVHRBKKPMSKTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(1H-imidazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(1H-imidazol-4-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(1H-imidazol-4-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.998717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6307871
• LogD (pH = 7.4): 2.310809
• Log P: 2.347598
• 摩尔折射率: 77.156 cm^3
• 极化性: 29.488243 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7